Dear Li Yawen,
> I am running the AMBER program which is installed on a university
> server. I do not have the authority to edit the all_amino94.in file.
> However, since the molecule I want to study has some non-standard
> amino acid functional groups. I have to be able to include
> parameters in the library, in order to set up the coordinate and
> parameter files correctly in the first place.
>
> Does anyone know how to tell LEaP to read functional group
> parameters from a working directory?
You might look at tools/tutorials at
http://q4md-forcefieldtools.org.
For instance, you can now easily generate the FF libraries for the
different fragments of a modified nucleoside or amino-acid; the
procedures do also handle sugars and bioinorganic complexes with
different spin multiplicities...
regards, Francois
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Received on Sat Nov 19 2011 - 02:00:03 PST
